提交: 9c980fd6303f5789429394571133f343810a30bd - MolDS (git)

Commit MetaInfo

• 修訂: 9c980fd6303f5789429394571133f343810a30bd (tree)
• 時間: 2012-11-08 12:22:03
• 作者: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Throw exception if RFO step goes NaN. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1107 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/optimization/BFGS.cpp
• modified: src/optimization/BFGS.h

差異

--- a/src/optimization/BFGS.cpp
+++ b/src/optimization/BFGS.cpp
@@ -62,6 +62,8 @@ void BFGS::SetMessages(){
       = "Error in optimization::BFGS::CheckEnableTheoryType: Non available theory is set.\n";
    this->errorMessageGeometyrOptimizationNotConverged
       = "Error in optimization::BFGS::Optimize: Optimization did not met convergence criterion.\n";
+   this->errorMessageNaNInRFOStep
+      = "Error in optimization::BFGS::Optimize: RFO step has gone NaN.\n";
    this->messageStartBFGSStep = "\n==========  START: BFGS step ";
 }
 
@@ -302,6 +304,9 @@ void BFGS::CalcRFOStep(double* vectorStep,
             // [vectorStep, 1] is the eigenvector of augmented Hessian.
             // See Eq. (4) in [EPW_1997].
             vectorStep[i] = matrixAugmentedHessian[0][i] / matrixAugmentedHessian[0][dimension] / alpha;
+            if(isnan(vectorStep[i])){
+               throw MolDSException(this->errorMessageNaNInRFOStep);
+            }
          }
          //
          // Calculate size of the RFO step

--- a/src/optimization/BFGS.h
+++ b/src/optimization/BFGS.h
@@ -28,6 +28,7 @@ public:
 protected:
    void SetMessages();
 private:
+   std::string errorMessageNaNInRFOStep;
    std::string messageStartBFGSStep;
    virtual void SearchMinimum(boost::shared_ptr<MolDS_base::ElectronicStructure> electronicStructure,
                               MolDS_base::Molecule& molecule,